[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-dodecylsulfanylpropanoate

C20H40O5S — CID 20524922

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-dodecylsulfanylpropanoate
SMILESCCCCCCCCCCCCSCCC(=O)OCC(CO)(CO)CO
InChIInChI=1S/C20H40O5S/c1-2-3-4-5-6-7-8-9-10-11-13-26-14-12-19(24)25-18-20(15-21,16-22)17-23/h21-23H,2-18H2,1H3
InChIKeyLEPJXJNTQBVMHL-UHFFFAOYSA-N
MW392.60 g/mol
LogP3.54
Rot. Bonds19

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-dodecylsulfanylpropanoate

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-dodecylsulfanylpropanoate (PubChem CID 20524922) has the molecular formula C20H40O5S and a molecular weight of 392.60 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-dodecylsulfanylpropanoate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-dodecylsulfanylpropanoate
PubChem CID20524922
Molecular FormulaC20H40O5S
Molecular Weight392.60 g/mol
Exact Mass392.26
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-dodecylsulfanylpropanoate
SMILESCCCCCCCCCCCCSCCC(=O)OCC(CO)(CO)CO
InChIInChI=1S/C20H40O5S/c1-2-3-4-5-6-7-8-9-10-11-13-26-14-12-19(24)25-18-20(15-21,16-22)17-23/h21-23H,2-18H2,1H3
InChIKeyLEPJXJNTQBVMHL-UHFFFAOYSA-N
XLogP3.54
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.60
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-dodecylsulfanylpropanoate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-dodecylsulfanylpropanoate (CID 20524922) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-dodecylsulfanylpropanoate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-dodecylsulfanylpropanoate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-dodecylsulfanylpropanoate is CCCCCCCCCCCCSCCC(=O)OCC(CO)(CO)CO.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-dodecylsulfanylpropanoate?
The InChIKey is LEPJXJNTQBVMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O5S/c1-2-3-4-5-6-7-8-9-10-11-13-26-14-12-19(24)25-18-20(15-21,16-22)17-23/h21-23H,2-18H2,1H3.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-dodecylsulfanylpropanoate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-dodecylsulfanylpropanoate has a molecular weight of 392.60 g/mol, XLogP of 3.54, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-dodecylsulfanylpropanoate is sourced from PubChem (CID 20524922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).